1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid

C21H23F3N6O4 — CID 175704050

IUPAC1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2c(noc2C2CC2)-c2c(n(C(C)C)c3ncnc(N)c23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2.C2HF3O2/c1-9(2)25-13-7-24(10(3)26)6-12-16(23-27-17(12)11-4-5-11)14(13)15-18(20)21-8-22-19(15)25;3-2(4,5)1(6)7/h8-9,11H,4-7H2,1-3H3,(H2,20,21,22);(H,6,7)
InChIKeyCMHFLPTTWXILFZ-UHFFFAOYSA-N
MW480.45 g/mol
LogP3.62
Rot. Bonds2

About 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid

1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 175704050) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID175704050
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2c(noc2C2CC2)-c2c(n(C(C)C)c3ncnc(N)c23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2.C2HF3O2/c1-9(2)25-13-7-24(10(3)26)6-12-16(23-27-17(12)11-4-5-11)14(13)15-18(20)21-8-22-19(15)25;3-2(4,5)1(6)7/h8-9,11H,4-7H2,1-3H3,(H2,20,21,22);(H,6,7)
InChIKeyCMHFLPTTWXILFZ-UHFFFAOYSA-N
XLogP3.62
TPSA140.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid (CID 175704050) is 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1Cc2c(noc2C2CC2)-c2c(n(C(C)C)c3ncnc(N)c23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is CMHFLPTTWXILFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.C2HF3O2/c1-9(2)25-13-7-24(10(3)26)6-12-16(23-27-17(12)11-4-5-11)14(13)15-18(20)21-8-22-19(15)25;3-2(4,5)1(6)7/h8-9,11H,4-7H2,1-3H3,(H2,20,21,22);(H,6,7).
What are the key properties of 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid?
1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.45 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-amino-5-cyclopropyl-11-propan-2-yl-4-oxa-3,8,11,13,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2,5,12,14,16-hexaen-8-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175704050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).